计算机辅助的蛋白质降血压活性评估方法
目的 借助虚拟水解与分子对接软件, 建立蛋白质降血压活性评估函数。方法 采用Autodock软件将胃肠道蛋白酶水解可能产生的二、三肽与血管紧张素I转化酶(angiotensin I-converting enzyme, ACE)进行分子对接, 根据对接能量值对短肽的ACE抑制活性进行预测, 并对肽的结构特征进行了详细地分析和统计。基于肽段与ACE结合的能量值建立可评估食品蛋白质降血压活性(G值)的打分函数, 并对22条已知氨基酸序列的可口革囊星虫(Phascolosoma esculenta)蛋白质的降血压活性进行评估。结果 对于二、三肽, 由带电荷的氨基酸、芳香族氨基酸和脯氨酸组成的肽段更易与ACE结合, 此外, 酸性氨基酸(带负电荷)所组成的肽段也易与ACE结合。采用打分函数对22条可口革囊星虫蛋白质的降血压活性进行评估, 其中19条蛋白质具有较好的降血压活性。结论 可口革囊星虫是一种良好的降血压肽来源, 计算机辅助的基于对接能量值的ACE抑制活性预测以及打分函数建立对生物活性肽的研究具有重要的参考价值。
Objective To establish a scoring function for the assessment of the hypotensive activity of protein based on virtual hydrolysis and molecular docking. Methods The dipeptide and tripeptide which may be hydrolyzed by gastrointestinal protease were used for molecular docking with angiotensin I converting enzyme (ACE) by Autodock software. The ACE inhibitory activity of the short peptide was predicted according to the docking energy value, and the structure characteristics of the peptide were analyzed and calculated in detail. Based on the energy values of peptides and ACE binding, a scoring function for the assessment of the hypotensive activity (G value) of food protein was built and the blood pressure lowering activity of 22 known amino acid sequences of Phascolosoma esculenta was evaluated. Results The dipeptide and tripeptide composed of charged amino acids, aromatic amino acids and proline were more likely to combine with the ACE. In addition, the peptides with negatively charged acidic amino acids also tended to bind with ACE. The hypotensive activity of 22 proteins of P. esculenta was evaluated by using the scoring function, among them, 19 proteins showed good hypotensive activity. Conclusion As a good source of blood pressure lowering peptide, the computer-aided prediction of ACE inhibitory activity based on docking energy value and the establishment of scoring function have important reference values for the study of bioactive peptide.
标题：计算机辅助的蛋白质降血压活性评估方法
英文标题：Evaluation of the anti-hypertensive activity of phascolosoma esculenta protein with the aid of computer
作者：
俞君杰 生物反应器工程国家重点实验室
郭明荣 生物反应器工程国家重点实验室
谢静莉 生物反应器工程国家重点实验室
魏东芝 生物反应器工程国家重点实验室
中文关键词:分子对接,可口革囊星虫,血管紧张素I转化酶抑制肽,降血压活性,
英文关键词:molecular docking,Phascolosoma esculenta,angiotensin I-converting enzyme inhibitory peptide,anti-hypertensive activity,
发表日期：2018-07-06
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